Irina Oshchepkova
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Articles
Recent activity by Irina Oshchepkova-
Spectrus: Organizing multi-experiment NMR data (1H, 13C, DEPT, HSQC, HMBC) for a single compound
DescriptionFull characterization of a compound may include several NMR experiments (1H, 13C, DEPT, HSQC, HMBC, NOESY, etc.). Spectrus allows all these datasets to be organized and cross‑linked in a...
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Spectrus: Using concentration series to check linearity of integrals in NMR spectra
DescriptionTo validate quantitative NMR conditions, users may record spectra for a series of solutions at different concentrations and check that integrals scale linearly with concentration. Spectr...
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Spectrus: Digital Resolution Limits and Appropriate Zero Filling in NMR Spectra
DescriptionDigital resolution (points per Hz) limits how finely peaks are sampled. Too few points can make closely spaced peaks appear as one. Zero‑filling can improve the appearance of resolution ...
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Spectrus: Distinguishing dynamic exchange from impurity peaks in NMR spectra
DescriptionAdditional or broadened peaks in NMR spectra may arise from dynamic exchange (e.g., conformers, rotamers, proton exchange) rather than discrete impurities. Correctly distinguishing these...
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Spectrus: Combining NMR Data from Multiple Field Strengths (400 & 600 MHz) to characterize a single compound
DescriptionThe same compound may be measured at different field strengths. Combining these spectra in a single Spectrus record provides a richer dataset for teaching, method comparison, or advanced...
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Spectrus: Handling NMR spectra with very broad peaks (aggregation or paramagnetism)
DescriptionVery broad NMR peaks may result from aggregation, paramagnetic centers, or slow molecular tumbling. Such spectra are challenging for assignment and quantitation, but Spectrus can still h...
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Spectrus: Evaluating coupling constants (J) from multiplet patterns in NMR spectra
DescriptionCoupling constants (J) provide information about connectivity and spatial relationships (e.g., vicinal vs long‑range couplings). Spectrus can measure J values directly from resolved mult...
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Spectrus: Assigning and documenting NMR mixture spectra (more than one main component)
DescriptionSome NMR samples contain more than one significant component (e.g., mixtures, formulations, incomplete reactions). Spectrus allows separate structures and assignments to be attached to a...
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Spectrus: Troubleshooting missing or distorted peaks after NMR data import
DescriptionAfter importing NMR data from vendor formats into Spectrus, some peaks may appear missing, clipped, or distorted compared with the vendor software. Causes include importing the wrong fil...
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Spectrus: Working with temperature‑dependent NMR spectra (VT NMR)
DescriptionVariable‑temperature (VT) NMR experiments show how spectra change with temperature, revealing dynamic processes (conformational exchange, hydrogen bonding). Spectrus can organize and com...